5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 230089
• 分子式: C23H21N3O3S
• 平均质量: 419.49614
• 单一同位素质量: 419.13036255
• SMILES: n1(c(nnc1S)Cc1cc(c(cc1)OC)OC)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: COc1ccc(cc1OC)Cc1nnc(n1c1ccc(cc1)Oc1ccccc1)S
• InChI: InChI=1S/C23H21N3O3S/c1-27-20-13-8-16(14-21(20)28-2)15-22-24-25-23(30)26(22)17-9-11-19(12-10-17)29-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,25,30)
• InChIKey: ZVHXTYMROQAKLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazole-3-thiol
• 别名: 5-(3,4-Dimethoxy-benzyl)-4-(4-phenoxy-phenyl)-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03150683
• PubChem SID: 164285999
• PubChem CID: 2342029

理论计算性质

• Acid pKa: 7.487298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9845576
• LogD (pH = 7.4): 3.7392886
• Log P: 3.989
• 摩尔折射率: 130.0355 cm^3
• 极化性: 46.31942 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.453

产品相关信息

• 纯度: 95%